mp-632667/YbH2/anharm

Space group: P6_3/mmc (194)
Link: Materials Project
Download: mp-632667.tar.gz

Harmonic properties

../../_images/fig_bandos_pr5633.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo5633.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all2354.png — (a) Grüneisen parameters

../../_images/fig_gruneisen2354.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 20x20x15, supercell: 3x3x2

../../_images/fig_kappa4496.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size2385.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime2339.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates2338.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency2339.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp2339.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc25432.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa4497.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times10179.png — (b) Computation time